| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559408
Max Phase: Preclinical
Molecular Formula: C10H12N2O2S
Molecular Weight: 224.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=S)Nc1cc(C(=O)O)ccc1C
Standard InChI: InChI=1S/C10H12N2O2S/c1-6-3-4-7(9(13)14)5-8(6)12-10(15)11-2/h3-5H,1-2H3,(H,13,14)(H2,11,12,15)
Standard InChI Key: JAMXHIOAHPOQMY-UHFFFAOYSA-N
Associated Targets(Human)
Krueppel-like factor 10 149 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 224.28 | Molecular Weight (Monoisotopic): 224.0619 | AlogP: 1.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: -0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.67 | Np Likeness Score: -1.65 |
References
| 1. Khedkar SA, Sun X, Rigby AC, Feinberg MW.. (2015) Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation., 58 (3): [PMID:25581017] [10.1021/jm5018187] |
Source
Source(1):